Gaussian 09 GINC-KIMIK2072 CBGUSER 000219576 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.10049999999995 0 1 AuxInfo=1/0/N:12,8,13,9,7,11,10,6,5,4,3,2,1/CRV:3.2,6.3,7.3,8.1,12.1,13.1/rA:25O1O1NNNN1CCCC3C3CC2HHHHHHHHHHHH/rB:;;;;;s3;s7;s4;s1s3s4;s2s5s7;s9;s6s9;s7;s3;s8;s8;s8;s9;s4;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29214.inp" -scrdir="/scratch/" chk=000219576.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 12 12 12 10 11 7 10 15 9 10 20 11 24 25 13 8 11 14 16 17 18 12 13 19 21 22 23 1.2231 1.2186 1.4841 1.4117 1.0241 1.485 1.4147 1.0164 1.3895 1.0033 1.0098 1.1537 1.5272 1.5447 1.1268 1.1 1.0968 1.0987 1.5294 1.4761 1.1378 1.099 1.0989 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 10 9 9 10 11 11 24 3 3 3 8 8 11 7 7 7 16 16 17 4 4 4 12 12 13 1 1 3 2 2 5 9 9 9 21 21 22 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 15 15 10 20 20 24 25 25 8 11 14 11 14 14 16 17 18 17 18 18 12 13 19 13 19 19 3 4 4 5 7 7 21 22 23 22 23 23 117.6341 114.7014 121.0644 118.4056 116.5913 121.4562 123.7501 119.5924 116.4034 113.0685 105.3916 107.8663 108.7758 109.6696 112.0556 110.8762 111.6915 112.3059 107.0966 107.3533 107.249 111.989 107.5107 108.4731 110.1336 109.9474 108.6942 122.8946 121.9079 115.1787 120.627 123.3503 115.9997 111.1923 111.0363 112.8407 107.0511 106.9629 107.4694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 6 6 13 13 9 9 18 18 -1 -2 180.2232 estimate D2E/DX2|estimate D2E/DX2 179.6367 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 10 10 10 15 15 15 7 7 15 15 10 10 10 20 20 20 9 9 20 20 24 24 25 25 3 3 3 11 11 11 14 14 14 3 3 8 8 14 14 4 4 4 13 13 13 19 19 19 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 11 14 8 11 14 1 4 1 4 12 13 19 12 13 19 1 3 1 3 2 7 2 7 16 17 18 16 17 18 16 17 18 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 -84.2878 157.0205 37.1564 67.5875 -51.1042 -170.9683 -13.9545 167.5935 -163.9572 17.5908 -108.8764 130.0156 12.6445 50.219 -70.889 171.7398 -8.0176 170.4512 -166.0527 12.4162 -176.1205 5.5666 -2.1254 179.5617 61.3271 -179.3111 -58.7723 178.0374 -62.6008 57.938 -59.0946 60.2673 -179.1939 42.2712 -139.4668 -79.2515 99.0105 159.3277 -22.4103 -179.9806 60.9373 -59.7922 -60.4 -179.4821 59.7884 59.3503 -59.7318 179.5386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 123 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4743 LenP2D= 16019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.82D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00376 0.00406 0.00537 0.00643 0.00810 0.01036 0.01316 0.01570 0.01800 0.01867 0.03695 0.04676 0.04841 0.05098 0.05207 0.05493 0.05566 0.05709 0.05768 0.05829 0.06568 0.07047 0.07333 0.10352 0.14414 0.14812 0.15893 0.15986 0.15993 0.16003 0.16009 0.16033 0.16048 0.16065 0.16854 0.18820 0.19122 0.21874 0.22187 0.23697 0.24499 0.25085 0.25274 0.26443 0.28473 0.29440 0.29622 0.30378 0.31817 0.33685 0.33759 0.33806 0.33820 0.33940 0.34018 0.34232 0.35169 0.35493 0.41759 0.43348 0.43609 0.44916 0.46053 0.46789 0.47376 0.76392 0.94209 1.22415 RFO step: Lambda=-2.33077024D-07. 1 2 3 0.00137689 0.00000124 0.00000000 0.00000183 0.00000177 0.00000177 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.40965 2.40008 2.76609 2.61086 1.94283 2.77297 2.65355 1.92924 2.60082 1.92423 1.92710 2.25545 2.93555 2.92352 2.09534 2.08265 2.08963 2.08540 2.92984 2.81285 2.09498 2.08600 2.08384 2.08661 2.11375 1.99712 2.16473 2.09523 2.07404 2.11238 2.13178 2.07086 2.08050 1.95897 1.84911 1.90287 1.95077 1.88953 1.91188 1.89322 1.94924 1.93074 1.88825 1.90535 1.89620 1.96999 1.93354 1.82712 1.93031 1.91144 1.88697 2.14806 2.12861 2.00648 2.13672 2.12393 2.02249 1.93020 1.90164 1.94067 1.90117 1.88914 1.90043 3.15015 3.15734 -1.30641 2.84315 0.78698 1.96215 -0.17148 -2.22764 0.02705 -3.10549 3.02907 -0.10347 -2.06184 2.04585 0.01580 1.13850 -1.03700 -3.06705 0.03000 -3.12053 3.11154 -0.03900 -3.14002 0.01188 0.01239 -3.11890 1.00272 3.08216 -1.08662 3.07751 -1.12623 0.98817 -1.09842 0.98103 3.09543 0.14574 -3.00607 -1.99311 1.13826 2.19589 -0.95593 3.11716 1.02800 -1.06668 -0.98876 -3.07792 1.11058 1.08913 -1.00003 -3.09471 0.00001 0.00012 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00008 0.00001 0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00009 -0.00001 -0.00006 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00006 -0.00001 0.00007 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00003 -0.00004 0.00004 -0.00004 0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00006 -0.00005 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00011 0.00004 -0.00003 -0.00007 0.00005 0.00003 -0.00005 0.00003 0.00001 0.00005 0.00008 0.00015 0.00017 0.00004 -0.00009 0.00002 -0.00001 0.00005 0.00005 0.00002 -0.00010 0.00003 0.00003 0.00004 0.00011 -0.00014 0.00014 -0.00001 0.00000 0.00003 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00018 -0.00008 -0.00006 -0.00009 -0.00008 -0.00013 -0.00012 0.00025 0.00006 0.00003 -0.00002 0.00008 -0.00010 0.00000 -0.00006 0.00008 -0.00003 -0.00007 0.00010 -0.00001 0.00008 -0.00007 -0.00001 -0.00006 -0.00004 0.00003 0.00005 0.00004 -0.00059 0.00038 0.00069 0.00076 0.00076 -0.00042 -0.00035 -0.00035 0.00001 -0.00064 0.00121 0.00056 0.00052 0.00047 0.00039 -0.00006 -0.00011 -0.00020 -0.00034 0.00030 0.00025 0.00089 0.00019 0.00003 -0.00008 -0.00024 -0.00009 0.00008 -0.00005 -0.00010 0.00008 -0.00005 -0.00030 -0.00012 -0.00025 -0.00106 -0.00090 -0.00106 -0.00090 -0.00088 -0.00072 -0.00007 -0.00006 -0.00004 0.00003 0.00003 0.00005 0.00010 0.00010 0.00012 -0.00001 0.00014 -0.00006 -0.00009 -0.00008 -0.00012 0.00002 -0.00002 -0.00008 -0.00001 -0.00003 -0.00012 -0.00012 -0.00016 0.00002 0.00006 0.00001 -0.00004 0.00002 0.00004 0.00008 -0.00002 -0.00002 -0.00001 -0.00041 0.00014 0.00018 0.00000 0.00003 -0.00014 -0.00012 0.00010 0.00003 -0.00032 0.00042 -0.00020 -0.00035 -0.00024 0.00072 0.00005 0.00008 -0.00003 -0.00003 -0.00009 0.00001 0.00000 0.00011 0.00012 -0.00008 -0.00013 -0.00001 -0.00023 0.00003 0.00021 -0.00005 -0.00007 0.00013 -0.00004 -0.00003 0.00004 0.00003 0.00002 0.00000 0.00038 -0.00017 -0.00147 -0.00113 -0.00211 -0.00072 -0.00038 -0.00136 0.00124 0.00060 0.00040 -0.00024 -0.00067 -0.00064 -0.00075 0.00132 0.00134 0.00123 0.00128 0.00191 -0.00074 -0.00011 0.00073 0.00075 0.00052 0.00055 0.00055 0.00059 0.00064 0.00063 0.00067 0.00072 0.00115 0.00119 0.00125 0.00017 0.00015 0.00049 0.00047 0.00054 0.00051 0.00007 0.00008 0.00009 0.00016 0.00017 0.00017 0.00001 0.00003 0.00003 0.00009 0.00018 -0.00009 -0.00016 -0.00003 -0.00009 -0.00003 0.00001 -0.00007 0.00004 0.00005 0.00003 0.00005 -0.00012 -0.00006 0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00029 0.00001 0.00032 0.00000 0.00004 -0.00011 -0.00009 0.00006 0.00004 -0.00030 0.00045 -0.00001 -0.00043 -0.00030 0.00064 -0.00004 -0.00005 -0.00015 0.00021 -0.00002 0.00005 -0.00002 0.00019 0.00002 -0.00008 -0.00019 0.00008 -0.00026 -0.00004 0.00031 -0.00006 0.00001 0.00006 -0.00005 -0.00009 -0.00001 0.00006 0.00006 0.00004 -0.00020 0.00021 -0.00078 -0.00037 -0.00135 -0.00114 -0.00073 -0.00171 0.00125 -0.00004 0.00161 0.00032 -0.00014 -0.00018 -0.00037 0.00126 0.00123 0.00103 0.00094 0.00221 -0.00049 0.00078 0.00092 0.00078 0.00045 0.00031 0.00045 0.00067 0.00059 0.00053 0.00074 0.00067 0.00086 0.00107 0.00100 -0.00090 -0.00076 -0.00057 -0.00043 -0.00034 -0.00020 0.00000 0.00002 0.00004 0.00018 0.00020 0.00022 0.00011 0.00013 0.00015 2.40975 2.40026 2.76600 2.61070 1.94280 2.77288 2.65352 1.92925 2.60074 1.92426 1.92715 2.25548 2.93560 2.92341 2.09527 2.08273 2.08963 2.08541 2.92990 2.81292 2.09495 2.08601 2.08385 2.08664 2.11346 1.99712 2.16505 2.09523 2.07408 2.11228 2.13168 2.07092 2.08054 1.95867 1.84956 1.90286 1.95034 1.88923 1.91252 1.89318 1.94920 1.93059 1.88846 1.90533 1.89624 1.96997 1.93373 1.82714 1.93023 1.91125 1.88705 2.14780 2.12857 2.00679 2.13666 2.12393 2.02254 1.93015 1.90154 1.94066 1.90123 1.88920 1.90047 3.14995 3.15754 -1.30719 2.84277 0.78563 1.96102 -0.17220 -2.22935 0.02830 -3.10554 3.03068 -0.10315 -2.06198 2.04567 0.01543 1.13976 -1.03577 -3.06602 0.03094 -3.11832 3.11105 -0.03821 -3.13909 0.01266 0.01284 -3.11859 1.00317 3.08283 -1.08603 3.07804 -1.12549 0.98884 -1.09756 0.98210 3.09642 0.14485 -3.00683 -1.99368 1.13783 2.19554 -0.95613 3.11716 1.02802 -1.06664 -0.98858 -3.07772 1.11080 1.08924 -0.99990 -3.09456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000029 0.005044 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.302236e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 12 12 12 10 11 7 10 15 9 10 20 11 24 25 13 8 11 14 16 17 18 12 13 19 21 22 23 1.2751 1.2701 1.4638 1.3816 1.0281 1.4674 1.4042 1.0209 1.3763 1.0183 1.0198 1.1935 1.5534 1.5471 1.1088 1.1021 1.1058 1.1035 1.5504 1.4885 1.1086 1.1039 1.1027 1.1042 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 10 9 9 10 11 11 24 3 3 3 8 8 11 7 7 7 16 16 17 4 4 4 12 12 13 1 1 3 2 2 5 9 9 9 21 21 22 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 15 15 10 20 20 24 25 25 8 11 14 11 14 14 16 17 18 17 18 18 12 13 19 13 19 19 3 4 4 5 7 7 21 22 23 22 23 23 121.1092 114.4263 124.0296 120.048 118.8338 121.0306 122.1417 118.6517 119.2037 112.2408 105.9464 109.0263 111.7706 108.2621 109.5428 108.4732 111.6835 110.6231 108.1885 109.1685 108.6442 112.8719 110.7834 104.6864 110.5987 109.5176 108.1156 123.0748 121.9605 114.9626 122.4253 121.692 115.88 110.5923 108.9557 111.1923 108.9292 108.2395 108.8866 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 6 13 9 18 -1 180.4905 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 10 15 15 15 7 7 15 15 10 10 10 20 20 20 9 9 20 20 24 24 25 25 3 3 3 11 11 11 14 14 14 3 3 8 8 14 14 4 4 4 13 13 13 19 19 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 11 14 8 11 14 1 4 1 4 12 13 19 12 13 19 1 3 1 3 2 7 2 7 16 17 18 16 17 18 16 17 18 2 5 2 5 2 5 21 22 23 21 22 23 21 22 -74.8518 162.9003 45.0906 112.423 -9.8249 -127.6345 1.5498 -177.9317 173.5529 -5.9285 -118.1345 117.2184 0.905 65.2314 -59.4156 -175.729 1.719 -178.7931 178.2779 -2.2343 -179.9097 0.6806 0.7099 -178.6998 57.4514 176.5948 -62.2588 176.3284 -64.5282 56.6182 -62.9348 56.2086 177.355 8.3505 -172.2351 -114.1968 65.2176 125.815 -54.7706 178.6001 58.9001 -61.1164 -56.6521 -176.3521 63.6315 62.4027 -57.2973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,8,13,9,7,11,10,6,5,4,3,2,1/CRV:3.2,6.3,7.3,8.1,12.1,13.1/rA:25O1O1NNNN1CCCC3C3CC2HHHHHHHHHHHH/rB:;;;;;s3;s7;s4;s1s3s4;s2s5s7;s9;s6s9;s7;s3;s8;s8;s8;s9;s4;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 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-0.18680 -0.25111 0.38994 0.33462 0.13552 -0.03666 0.07713 0.46261 0.19356 0.39678 -0.03736 0.11400 -0.19395 -0.19928 0.67960 0.25394 0.05023 0.09871 0.32574 0.04984 0.06512 0.15444 -0.39209 -0.07372 0.07804 -0.18190 0.18114 -0.00104 0.11485 -0.00894 0.07090 0.15853 -0.55796 0.29460 -0.51106 -0.05032 0.12453 0.24790 -0.14780 -0.43058 -1.19631 -0.88730 0.46503 1.15646 0.00138 0.49942 -0.21523 1.75717 0.07470 -0.04529 -0.32810 -0.08861 0.30239 -0.06216 0.13669 -0.15490 -0.10778 -0.28127 -0.09341 -0.02724 -0.38675 0.28270 -0.08275 -0.18198 0.01646 0.55906 0.11716 0.48380 0.11727 -0.18686 -0.02923 -0.02318 0.00159 -0.04564 0.01668 0.00586 0.04660 -0.03204 -0.00675 0.00207 0.00176 0.00236 -0.01421 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13241 0.85931 0.96701 0.83600 1.29027 1.05161 1.08181 0.44691 0.22854 0.38329 1.13243 0.85927 0.97062 0.82836 1.24817 1.07190 1.09650 0.43860 0.20997 0.37596 1.15918 0.83114 0.82191 0.73830 0.92978 0.98117 1.18877 0.12772 0.16182 0.48245 1.15916 0.83119 0.81992 0.72446 0.92403 0.99911 1.18429 0.12667 0.20237 0.45052 1.15913 0.83128 0.82889 0.71597 1.02434 0.99328 1.12969 0.28360 0.19315 0.46365 1.16035 0.82966 0.94824 0.72102 0.94217 0.89153 0.91486 0.18728 0.19467 0.18705 1.17434 0.81416 0.73280 0.59245 0.78793 0.92975 0.87940 0.04190 0.16024 0.05588 1.17421 0.81431 0.72745 0.67800 0.93596 0.93405 0.85747 0.23330 0.21725 0.11519 1.17433 0.81419 0.73195 0.59215 0.78703 0.91846 0.90154 -0.00450 0.13609 0.04339 1.17446 0.81444 0.79447 0.11760 0.85860 0.86195 0.78972 0.06469 0.06862 0.14419 1.17455 0.81401 0.79478 0.22915 0.85180 0.85772 0.77492 0.10793 0.03944 0.13859 1.17422 0.81434 0.72766 0.68851 0.93282 0.93644 0.85595 0.21664 0.21763 0.11916 1.17462 0.81370 0.78414 0.31139 0.86270 0.83211 0.84584 0.16842 0.19148 0.18751 0.50138 0.24485 0.48908 0.19965 0.50948 0.23660 0.51210 0.26275 0.50992 0.25743 0.48604 0.21934 0.49657 0.20440 0.50963 0.25091 0.50953 0.24283 0.51171 0.26695 0.50021 0.18326 0.49330 0.17175 -3.7536 1.9745 -2.7611 5.0608 -76.9062 -81.2864 -77.6482 -6.4122 -12.6368 -1.3504 1.7074 -2.6728 0.9654 -6.4122 -12.6368 -1.3504 -151.7423 -20.6719 -13.2272 10.2133 85.3721 -70.9446 -8.4230 -3.0838 -7.3301 19.1424 -3928.5581 -379.9363 -524.2647 -90.9840 -100.1329 -93.2684 5.7358 -30.4072 20.7864 -735.0253 -756.5441 -151.0403 9.2136 -25.4037 -7.3353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,8,13,9,7,11,10,6,5,4,3,2,1/CRV:3.2,6.3,7.3,8.1,12.1,13.1/rA:25O1O1NNNN1CCCC3C3CC2HHHHHHHHHHHH/rB:;;;;;s3;s7;s4;s1s3s4;s2s5s7;s9;s6s9;s7;s3;s8;s8;s8;s9;s4;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.880148 0.000000 2.336167 2.642875 0.000000 2.343782 4.662084 2.349064 0.000000 5.240523 2.319869 3.670139 5.989823 0.000000 4.872002 7.711193 5.490007 3.483813 9.106814 0.000000 2.839954 2.463936 1.463751 3.719610 2.479179 6.751062 0.000000 3.248848 3.509084 2.505392 4.449894 3.088170 6.885619 1.553427 0.000000 2.820446 6.116859 3.711187 1.467394 7.318734 2.681938 4.962783 5.537564 0.000000 1.275133 3.996493 1.381607 1.404196 4.877127 4.510096 2.478136 3.197826 2.487672 0.000000 4.300055 1.270069 2.404217 4.707798 1.376293 7.825550 1.547062 2.566949 6.089241 3.708008 0.000000 3.914856 6.830028 4.689347 2.515054 8.129935 3.532189 5.947522 6.773006 1.550404 3.584083 6.915931 0.000000 3.859059 6.919144 4.589239 2.432889 8.248987 1.193534 5.868321 6.173546 1.488498 3.499184 6.977476 2.498643 0.000000 2.657317 3.203844 2.104811 4.006360 2.734277 7.146850 1.108805 2.173038 5.074713 2.682180 2.184144 5.917285 6.163099 0.000000 3.273308 2.099982 1.028104 2.586330 3.760587 5.652256 2.108120 3.178890 4.050868 2.134396 2.387302 4.883277 4.822510 2.870107 0.000000 2.638235 4.391992 2.727559 4.160006 4.095065 6.279663 2.170870 1.102089 5.013754 2.913871 3.505276 6.335411 5.587183 2.502539 3.584051 0.000000 4.045885 3.996194 3.464276 5.483117 2.875262 7.938842 2.214778 1.105783 6.535332 4.170537 2.877567 7.729427 7.219511 2.508907 4.106916 1.788340 0.000000 3.927171 3.441885 2.798283 4.658200 3.414693 6.800700 2.199672 1.103548 5.810771 3.620331 2.797819 7.114492 6.233165 3.096831 3.195363 1.797525 1.794659 0.000000 2.246823 6.400912 3.827573 2.051130 7.264639 3.210892 4.843947 5.276027 1.108614 2.455815 6.150093 2.186610 2.114436 4.787230 4.414913 4.594551 6.184546 5.702318 0.000000 3.258214 4.382710 2.542097 1.020910 6.053263 3.639729 4.004892 4.816329 2.154173 2.119436 4.701409 2.887147 2.767624 4.465554 2.355618 4.711595 5.874900 4.843646 2.980598 0.000000 4.584455 7.902818 5.669083 3.461805 9.122984 3.575302 6.879712 7.599049 2.196848 4.466609 7.934117 1.103862 2.736657 6.792153 5.931011 7.049356 8.536969 7.962693 2.547717 3.892797 0.000000 3.738327 6.575712 4.545917 2.757558 7.712881 4.550530 5.665431 6.648287 2.174963 3.510846 6.587659 1.102720 3.441727 5.464769 4.795400 6.273903 7.519735 7.125032 2.489130 3.210722 1.795621 0.000000 4.667598 6.815385 4.961605 2.809462 8.374564 3.653925 6.322246 7.228875 2.204701 4.069727 7.101246 1.104188 2.800720 6.418569 4.925749 6.912711 8.228266 7.449975 3.111759 2.778537 1.789059 1.795409 0.000000 5.193532 3.239796 4.037435 6.324117 1.018258 9.386399 2.646874 2.959276 7.553257 5.078120 2.102900 8.413857 8.511583 2.622436 4.356087 3.867219 2.433239 3.500136 7.349057 6.537527 9.346953 7.960517 8.779181 0.000000 6.196969 2.552453 4.468935 6.757086 1.019776 9.883654 3.418066 4.016736 8.131422 5.740179 2.068828 8.876016 9.045990 3.707244 4.374842 5.060988 3.771908 4.182604 8.154766 6.707648 9.901558 8.448499 9.032845 1.757866 0.000000 1.7637274 0.3100632 0.3013859 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4747 LenP2D= 16019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.54D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -642.261477583669 -642.120959092231 0.140518491438 -642.500089502991 -0.379130410760 -642.558940773361 -0.058851270370 -642.596563677671 -0.037622904310 -642.601412775046 -0.004849097375 -642.601698021371 -0.000285246325 -642.601750657929 -0.000052636558 -642.601753353348 -0.000002695419 -642.601713886051 0.000039467297 -642.601713507761 0.000000378290 -642.601714082475 -0.000000574714 -642.601714086671 -0.000000004197 -642.601714095701 -0.000000009030 -642.601714097105 -0.000000001404 -642.601714097156 -0.000000000051 -642.601714097156 0.000000000000 -642.601714097160 -0.000000000004 -642.601714097 18 6.400486012383e+02 -3.041589247639e+03 9.888267230920e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47676131e+00 7.76813093e-01 -1.08629387e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000152411 0.061406369 0.020213917 0.006479378 -0.067498163 -0.013550715 0.008462660 0.008303171 0.011969131 -0.003330339 0.015158117 0.000033573 0.005550393 -0.000920916 0.002372623 0.059172232 -0.044758671 0.050751702 0.000949001 0.006649414 -0.015198379 0.003305983 -0.000030827 0.013270318 -0.007721527 0.002231527 0.009119291 -0.004043194 -0.062620980 -0.021840867 -0.011634406 0.064279450 0.008625521 0.004167488 0.006916091 -0.010993941 -0.052351460 0.045323299 -0.044778144 0.000478677 -0.014745620 -0.000006372 -0.000434908 -0.000432617 -0.003303563 0.003020787 0.002177289 -0.000068274 -0.005444193 0.002745340 0.000465239 -0.000422846 -0.004650195 -0.002561350 -0.002230020 -0.018376902 -0.006806946 -0.001416711 -0.004851167 -0.000949244 0.003599898 0.001731419 0.001529987 -0.004115568 0.001850316 0.000616018 0.000214830 -0.005982694 0.000329070 0.003715868 0.013859856 0.004742576 -0.006124435 -0.007762905 -0.003981170 0.067498163 0.021632598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -642.619487074996 -642.619674668444 -0.000187593448 -642.619675251984 -0.000000583540 -642.619675249432 0.000000002552 -642.619705765950 -0.000030516518 -642.619705644242 0.000000121708 -642.619705895105 -0.000000250863 -642.619705976948 -0.000000081844 -642.619705989518 -0.000000012570 -642.619705990753 -0.000000001235 -642.619705990881 -0.000000000128 -642.619705990909 -0.000000000028 -642.619705990918 -0.000000000009 -642.619705991 13 6.395570812404e+02 -3.037000044497e+03 9.868478530782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760089 -18.732038 -14.046835 -14.034219 -14.024781 -14.016489 -10.031609 -10.028769 -9.986484 -9.966907 -9.948182 -9.909508 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0.899589 0.913114 0.942675 0.970998 0.993763 1.026986 1.038842 1.048565 1.059611 1.079890 1.094423 1.106285 1.123250 1.141755 1.183539 1.199120 1.306710 1.308117 1.349011 1.439475 1.470444 1.646250 1.686419 22.360475 22.409151 22.457684 22.569128 22.581164 22.613767 22.615348 31.425647 31.472259 31.481554 31.509677 41.521228 41.550946 29.117813 29.118203 22.045815 22.045958 22.045178 22.047903 15.960257 15.958060 15.959713 15.958947 15.949085 15.956718 15.956525 2.422454 2.349137 2.163062 2.143521 1.991882 2.215444 1.568263 1.621282 1.487108 1.538011 1.731480 1.507815 1.448698 1.403887 1.579373 1.241083 1.315886 1.553794 1.490449 1.361507 1.545675 1.768705 1.268664 1.732895 1.256016 1.516239 1.547142 1.373760 1.817863 1.604327 1.476544 1.998991 2.274348 2.078092 2.282613 1.982355 2.151996 1.896451 1.750800 2.253383 1.347408 1.356896 1.546595 1.320844 1.276403 1.397167 1.268111 1.529950 1.643216 1.433911 1.796612 1.348911 1.073106 1.285305 1.240431 1.209394 1.664591 1.243131 1.592119 1.537114 1.538159 1.318513 1.567972 1.674552 1.722062 1.399024 1.394885 1.664229 1.525603 1.553047 2.083665 1.883489 2.281286 2.066100 1.595277 2.220175 1.978938 2.298475 1.716873 1.969207 1.837787 2.400847 2.823779 2.096524 2.286005 3.018728 2.191249 2.189956 2.460791 2.238123 2.159659 2.116954 2.030688 2.224158 2.499906 2.415522 2.685470 2.763101 2.870895 2.707779 2.847755 3.377045 3.237321 2.817946 2.898226 3.059785 3.107658 3.086097 2.957550 2.890317 2.761266 2.692882 2.756793 2.834668 2.598657 2.753399 2.656816 2.640698 2.688585 2.813446 3.006793 3.598093 3.322613 3.392213 3.528559 3.885339 5.095440 5.102245 57.400730 57.404297 57.415741 57.400593 57.402463 57.379494 57.381273 80.074074 80.070649 80.064081 80.074852 105.845961 105.846376 6.395570812404D+02 PT1713.800S 2017-11-27T22:04:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C H H H H H H H H H H H H -0.277159 -0.231768 -0.422252 -0.421727 -0.622982 0.023166 -0.168861 -0.687204 -0.094629 0.311253 0.217108 -0.683362 -0.171903 0.253767 0.311268 0.253919 0.225146 0.232647 0.294621 0.299030 0.239464 0.247643 0.221333 0.316532 0.334951 0.00000 -14.01649 -10.03161 -10.02877 -9.98648 -9.96691 -9.94818 -9.90951 -9.90167 -0.97385 -0.96107 -0.86366 -0.85381 -0.85034 -0.83219 -0.72890 -0.69582 -0.61929 -0.60635 -0.57158 -0.54260 -0.53326 -0.52113 -0.48943 -0.44603 -0.43379 -0.43029 -0.40798 -0.39932 -0.37797 -0.37124 -0.36383 -0.35643 -0.34872 -0.34247 -0.34015 -0.32766 -0.30502 -0.29812 -0.29072 -0.25522 -0.23450 -0.22488 -0.21763 -0.21722 -0.04661 -0.02407 -0.01278 0.00502 0.03260 0.04737 0.07411 0.07834 0.09440 0.10208 0.10866 0.12038 0.13041 0.13456 0.14635 0.15298 0.15788 0.16133 0.17241 0.17431 0.18057 0.19457 0.20574 0.21817 0.22189 0.25198 0.26214 0.26505 0.26917 0.27689 0.29279 0.29956 0.31187 0.32043 0.33219 0.34612 0.36231 0.37166 0.37480 0.37757 0.39761 0.40472 0.42224 0.42865 0.43483 0.46221 0.47425 0.48176 0.49024 0.50102 0.51524 0.55802 0.57699 0.58820 0.60704 0.62604 0.63770 0.68348 0.70745 0.74037 0.75746 0.76772 0.78534 0.80409 0.80943 0.82127 0.85404 0.86340 0.88261 0.89959 0.91311 0.94267 0.97100 0.99376 1.02699 1.03884 1.04856 1.05961 1.07989 1.09442 1.10629 1.12325 1.14176 1.18354 1.19912 1.30671 1.30812 1.34901 1.43948 1.47044 1.64625 1.68642 22.36047 22.40915 22.45768 22.56913 22.58116 22.61377 22.61535 31.42565 31.47226 31.48155 31.50968 41.52123 41.55095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76009 -18.73204 -14.04683 -14.03422 -14.02478 -14.01649 -10.03161 -10.02877 -9.98648 -9.96691 -9.94818 -9.90951 -9.90167 -0.97385 -0.96107 -0.86366 -0.85381 -0.85034 -0.83219 -0.72890 -0.69582 -0.61929 -0.60635 -0.57158 -0.54260 -0.53326 -0.52113 -0.48943 -0.44603 -0.43379 -0.43029 -0.40798 -0.39932 -0.37797 -0.37124 -0.36383 -0.35643 -0.34872 -0.34247 -0.34015 -0.32766 -0.30502 -0.29812 -0.29072 -0.25522 -0.23450 -0.22488 -0.21763 -0.21722 -0.04661 -0.02407 -0.01278 0.00502 0.03260 0.04737 0.07411 0.07834 0.09440 0.10208 0.10866 0.12038 0.13041 0.13456 0.14635 0.15298 0.15788 0.16133 0.17241 0.17431 0.18057 0.19457 0.20574 0.21817 0.22189 0.25198 0.26214 0.26505 0.26917 0.27689 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13250 0.85924 0.96869 0.86007 1.28585 1.02309 1.07762 0.46065 0.27343 0.38247 1.13252 0.85921 0.97197 0.85955 1.28554 1.03770 1.05578 0.45836 0.27382 0.34378 1.15908 0.83123 0.81718 0.71272 0.93817 1.04314 1.15234 0.11166 0.24857 0.42411 1.15911 0.83124 0.81673 0.71385 0.92945 1.02384 1.16897 0.12084 0.23118 0.43405 1.15912 0.83130 0.82645 0.72260 0.97407 1.05122 1.12001 0.18768 0.30216 0.42608 1.16045 0.82961 0.95492 0.74731 0.90001 0.90608 0.89994 0.20518 0.20284 0.20258 1.17433 0.81417 0.73322 0.57937 0.78665 0.92924 0.88862 0.04942 0.12899 0.05108 1.17425 0.81433 0.72719 0.68727 0.93350 0.93594 0.83768 0.22683 0.22505 0.10663 1.17431 0.81417 0.73314 0.57534 0.79125 0.91995 0.90431 -0.01888 0.11572 0.06193 1.17448 0.81447 0.79261 0.11254 0.85698 0.84345 0.79623 0.08446 0.07582 0.13197 1.17459 0.81408 0.79278 0.24825 0.86814 0.81818 0.77580 0.08966 0.08191 0.13486 1.17426 0.81435 0.72794 0.69565 0.92063 0.92874 0.85693 0.19596 0.21040 0.13499 1.17469 0.81375 0.78949 0.34109 0.83244 0.83565 0.82678 0.18516 0.18054 0.18716 0.50898 0.22490 0.47753 0.18459 0.50549 0.21685 0.51122 0.29499 0.50826 0.26362 0.49655 0.20882 0.49372 0.20504 0.50783 0.25910 0.50810 0.24984 0.50920 0.27448 0.49152 0.18178 0.48632 0.16953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C H H H H H H H H H H H H -0.323609 -0.278211 -0.438205 -0.429248 -0.600687 -0.008923 -0.135074 -0.668669 -0.071244 0.316991 0.201743 -0.659846 -0.166744 0.266118 0.337881 0.277655 0.193784 0.228127 0.294626 0.301234 0.233066 0.242059 0.216325 0.326699 0.344153 0.00000 -2.10481030e+00 6.73894417e-01 -8.95737645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3499 1.7129 -2.2767 6.0613 -64.5636 -84.3238 -81.1244 -1.4292 -15.8740 -0.1458 12.1070 -7.6532 -4.4538 -1.4292 -15.8740 -0.1458 -201.6799 -13.9986 -5.1650 2.4218 74.6012 -41.4377 0.8498 1.1711 -6.5949 16.3791 -3436.2164 -406.7670 -531.7768 69.0062 -166.9657 -31.0259 -19.6283 -39.1442 -8.6148 -764.6370 -801.4940 -159.3510 50.5445 -45.1442 -0.1480 0 -642.619706 4.873E-9 5.028E-5 9.001274,-5.6899831,-3.3112909,-1.0625432,-11.8019077,-0.1083924 C01 [X(C7H12N4O2)] -2.1048103 0.6738944 -0.8957376 @ -0.000013307 -0.000027220 0.000079957 0.000007460 -0.000079880 -0.000105460 0.000065334 -0.000010784 0.000105201 0.000038486 0.000057870 -0.000012878 0.000041745 -0.000031147 0.000001021 0.000017464 -0.000034482 0.000024288 -0.000006349 0.000027634 -0.000159468 -0.000031641 -0.000001287 -0.000011497 -0.000063601 -0.000031986 0.000045152 -0.000055866 0.000042035 -0.000200150 -0.000058469 0.000082110 0.000184936 0.000006498 0.000009877 -0.000005266 0.000031231 0.000038384 -0.000027051 0.000037575 -0.000002525 0.000060287 -0.000024735 -0.000009955 0.000032066 0.000037178 0.000005528 0.000010319 -0.000011287 -0.000009681 -0.000011711 0.000013316 -0.000007141 -0.000004200 0.000003607 -0.000003407 -0.000018681 -0.000005751 -0.000018232 0.000021299 0.000003602 0.000004253 0.000002824 -0.000010482 0.000003640 -0.000000378 -0.000002645 -0.000011609 -0.000011134 0.000007044 0.000026486 0.000002762 -0.000026407 -0.000018482 -0.000002237 172.10049999999995 AuxInfo=1/0/N:12,8,13,9,7,11,10,6,5,4,3,2,1/CRV:3.2,6.3,7.3,8.1,12.1,13.1/rA:25O1O1NNNN1CCCC3C3CC2HHHHHHHHHHHH/rB:;;;;;s3;s7;s4;s1s3s4;s2s5s7;s9;s6s9;s7;s3;s8;s8;s8;s9;s4;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000219576 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.10049999999995 0 1 AuxInfo=1/0/N:12,8,13,9,7,11,10,6,5,4,3,2,1/CRV:3.2,6.3,7.3,8.1,12.1,13.1/rA:25O1O1NNNN1CCCC3C3CC2HHHHHHHHHHHH/rB:;;;;;s3;s7;s4;s1s3s4;s2s5s7;s9;s6s9;s7;s3;s8;s8;s8;s9;s4;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29954.inp" -scrdir="/scratch/" chk=000219576-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000058 0.058010 0.017175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.584351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.9753927612 154 360 154 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,8,13,9,7,11,10,6,5,4,3,2,1/CRV:3.2,6.3,7.3,8.1,12.1,13.1/rA:25O1O1NNNN1CCCC3C3CC2HHHHHHHHHHHH/rB:;;;;;s3;s7;s4;s1s3s4;s2s5s7;s9;s6s9;s7;s3;s8;s8;s8;s9;s4;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.880149 0.000000 2.336168 2.642875 0.000000 2.343783 4.662084 2.349065 0.000000 5.240524 2.319869 3.670139 5.989822 0.000000 4.872002 7.711193 5.490008 3.483813 9.106814 0.000000 2.839955 2.463936 1.463750 3.719609 2.479179 6.751062 0.000000 3.248849 3.509084 2.505392 4.449894 3.088170 6.885620 1.553427 0.000000 2.820445 6.116859 3.711187 1.467394 7.318734 2.681939 4.962782 5.537564 0.000000 1.275134 3.996492 1.381607 1.404196 4.877127 4.510096 2.478135 3.197826 2.487672 0.000000 4.300056 1.270068 2.404216 4.707797 1.376293 7.825550 1.547062 2.566949 6.089240 3.708007 0.000000 3.914856 6.830029 4.689348 2.515054 8.129935 3.532189 5.947522 6.773007 1.550404 3.584084 6.915931 0.000000 3.859059 6.919144 4.589239 2.432889 8.248987 1.193533 5.868320 6.173546 1.488499 3.499184 6.977475 2.498644 0.000000 2.657318 3.203844 2.104811 4.006360 2.734277 7.146851 1.108806 2.173038 5.074713 2.682180 2.184143 5.917286 6.163100 0.000000 3.273309 2.099983 1.028104 2.586329 3.760587 5.652256 2.108120 3.178891 4.050867 2.134396 2.387302 4.883277 4.822510 2.870107 0.000000 2.638235 4.391992 2.727558 4.160005 4.095065 6.279663 2.170870 1.102089 5.013753 2.913870 3.505275 6.335411 5.587182 2.502539 3.584050 0.000000 4.045885 3.996194 3.464275 5.483117 2.875263 7.938842 2.214778 1.105783 6.535331 4.170537 2.877567 7.729428 7.219511 2.508907 4.106916 1.788340 0.000000 3.927171 3.441885 2.798283 4.658200 3.414693 6.800700 2.199672 1.103548 5.810770 3.620331 2.797819 7.114492 6.233165 3.096831 3.195363 1.797525 1.794660 0.000000 2.246823 6.400913 3.827573 2.051131 7.264639 3.210892 4.843947 5.276027 1.108613 2.455815 6.150093 2.186610 2.114436 4.787231 4.414913 4.594551 6.184546 5.702318 0.000000 3.258214 4.382710 2.542097 1.020910 6.053263 3.639729 4.004892 4.816330 2.154173 2.119436 4.701409 2.887147 2.767624 4.465554 2.355618 4.711594 5.874900 4.843646 2.980598 0.000000 4.584455 7.902818 5.669083 3.461805 9.122984 3.575302 6.879711 7.599050 2.196848 4.466610 7.934117 1.103862 2.736657 6.792154 5.931011 7.049355 8.536969 7.962693 2.547718 3.892797 0.000000 3.738327 6.575712 4.545918 2.757558 7.712881 4.550529 5.665431 6.648287 2.174962 3.510846 6.587658 1.102719 3.441727 5.464769 4.795400 6.273903 7.519734 7.125032 2.489130 3.210722 1.795621 0.000000 4.667597 6.815385 4.961605 2.809462 8.374563 3.653925 6.322245 7.228875 2.204701 4.069727 7.101245 1.104188 2.800720 6.418569 4.925749 6.912710 8.228265 7.449975 3.111759 2.778536 1.789059 1.795408 0.000000 5.193533 3.239796 4.037434 6.324118 1.018258 9.386399 2.646875 2.959276 7.553257 5.078120 2.102900 8.413857 8.511584 2.622436 4.356088 3.867220 2.433240 3.500136 7.349058 6.537527 9.346953 7.960517 8.779181 0.000000 6.196970 2.552453 4.468935 6.757086 1.019776 9.883654 3.418066 4.016736 8.131422 5.740179 2.068828 8.876016 9.045990 3.707243 4.374842 5.060988 3.771908 4.182604 8.154766 6.707648 9.901558 8.448499 9.032845 1.757865 0.000000 C7H12N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,8,13,9,7,11,10,6,5,4,3,2,1/CRV:3.2,6.3,7.3,8.1,12.1,13.1/rA:25O1O1NNNN1CCCC3C3CC2HHHHHHHHHHHH/rB:;;;;;s3;s7;s4;s1s3s4;s2s5s7;s9;s6s9;s7;s3;s8;s8;s8;s9;s4;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7637272 0.3100632 0.3013859 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4747 LenP2D= 16019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.54D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -642.282533537827 -642.061143224666 0.221390313161 -642.506816876432 -0.445673651766 -642.589731093560 -0.082914217128 -642.612599209674 -0.022868116114 -642.619320538376 -0.006721328702 -642.619575729383 -0.000255191007 -642.619615512136 -0.000039782753 -642.619621299423 -0.000005787287 -642.619679173990 -0.000057874567 -642.619678747878 0.000000426112 -642.619679331119 -0.000000583241 -642.619679329393 0.000000001725 -642.619679336863 -0.000000007469 -642.619679337899 -0.000000001036 -642.619679337996 -0.000000000097 -642.619679338012 -0.000000000017 -642.619679338 17 6.395572448087e+02 -3.037000479226e+03 9.868481623185e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.53D+02 4.16D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 6.23D+01 2.40D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.54D-01 7.53D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.58D-04 1.32D-03. 48 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 1.96D-08 2.32D-05. 4 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 8.72D-13 9.25D-08. 1 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 2.30D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.795 -2.036 90.584 10.133 -5.480 89.201 202.530 -0.775 159.004 32.165 -30.361 176.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT831.400S 2017-11-27T22:08:14.000+01:00 -18.76009 -18.73203 -14.04684 -14.03420 -14.02476 -14.01649 -10.03160 -10.02877 -9.98648 -9.96690 -9.94818 -9.90951 -9.90167 -0.97385 -0.96107 -0.86365 -0.85381 -0.85033 -0.83218 -0.72889 -0.69582 -0.61929 -0.60634 -0.57157 -0.54260 -0.53326 -0.52113 -0.48943 -0.44602 -0.43379 -0.43028 -0.40798 -0.39931 -0.37797 -0.37124 -0.36383 -0.35643 -0.34872 -0.34247 -0.34015 -0.32766 -0.30502 -0.29811 -0.29072 -0.25522 -0.23450 -0.22487 -0.21762 -0.21721 -0.04660 -0.02406 -0.01279 0.00502 0.03260 0.04738 0.07412 0.07834 0.09442 0.10209 0.10867 0.12038 0.13041 0.13456 0.14635 0.15297 0.15788 0.16134 0.17241 0.17432 0.18057 0.19457 0.20575 0.21818 0.22189 0.25199 0.26214 0.26504 0.26917 0.27691 0.29280 0.29958 0.31190 0.32045 0.33222 0.34616 0.36232 0.37166 0.37482 0.37759 0.39761 0.40474 0.42225 0.42868 0.43486 0.46222 0.47425 0.48177 0.49024 0.50103 0.51526 0.55802 0.57700 0.58823 0.60706 0.62604 0.63774 0.68350 0.70744 0.74037 0.75746 0.76772 0.78533 0.80410 0.80944 0.82128 0.85404 0.86341 0.88260 0.89960 0.91312 0.94268 0.97100 0.99377 1.02699 1.03884 1.04857 1.05962 1.07989 1.09442 1.10630 1.12325 1.14176 1.18353 1.19913 1.30670 1.30813 1.34902 1.43949 1.47044 1.64625 1.68645 22.36048 22.40915 22.45768 22.56913 22.58116 22.61377 22.61535 31.42565 31.47227 31.48155 31.50969 41.52123 41.55096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C H H H H H H H H H H H H -0.323635 -0.278216 -0.438165 -0.429227 -0.600676 -0.008939 -0.135041 -0.668656 -0.071362 0.317053 0.201721 -0.659838 -0.166705 0.266110 0.337861 0.277667 0.193786 0.228115 0.294634 0.301204 0.233074 0.242061 0.216324 0.326701 0.344149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C C C C C -0.323635 -0.278216 -0.100304 -0.128024 0.070174 -0.008939 0.131069 0.030911 0.223272 0.317053 0.201721 0.031621 -0.166705 0.00000 -2.09607434e+00 -6.57905572e-01 -9.27483127e-01 1.44795158e+02 -2.03574525e+00 9.05839074e+01 1.01325440e+01 -5.47993738e+00 8.92009756e+01 -9.1783 -4.6824 -0.0008 -0.0008 -0.0007 4.8075 26.6365 33.5225 51.3563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2448 33.3325 51.3499 75.6919 93.7094 106.7513 167.5053 191.5392 216.9619 223.7444 235.9928 292.0862 300.5965 329.9677 361.6162 388.7394 430.4799 506.6981 518.6165 546.1281 564.6022 578.8363 602.4226 627.0989 699.8251 708.8349 717.9538 805.9293 828.2591 912.9356 916.3860 1015.6380 1040.2424 1066.1840 1072.0357 1091.5557 1098.4962 1145.4556 1198.6771 1214.3084 1260.4115 1299.2262 1313.4217 1323.7049 1364.9059 1388.8948 1395.1344 1441.6897 1465.1047 1469.6201 1475.8202 1483.4944 1497.8888 1592.1729 1617.5803 1647.6955 2185.8494 2985.4987 2990.0752 2995.1611 3001.6263 3087.9212 3097.5916 3110.3678 3112.5596 3449.7979 3523.0407 3556.8998 3674.7012 4.7828 4.9780 4.9749 5.5320 7.0729 4.5278 4.0321 5.1600 1.5634 1.1126 1.8143 3.4559 3.5879 6.2795 1.8538 3.3303 1.7431 3.1234 1.2418 3.8447 2.4192 2.6793 2.2202 1.2812 4.2252 5.2512 5.8032 2.4938 2.5287 2.1169 2.1807 3.6815 1.5665 2.0276 1.7959 2.5213 2.5728 2.4518 2.4324 1.5595 1.6051 1.2744 1.3108 1.3735 1.9248 1.2005 1.5157 1.3837 1.1483 1.0819 1.1234 1.0587 2.6584 1.7583 3.8702 2.9839 12.5529 1.0827 1.0366 1.0406 1.0760 1.0986 1.1007 1.1014 1.1018 1.0776 1.0450 1.0779 1.1044 0.0019 0.0033 0.0077 0.0187 0.0366 0.0304 0.0667 0.1115 0.0434 0.0328 0.0595 0.1737 0.1910 0.4028 0.1428 0.2965 0.1903 0.4725 0.1968 0.6756 0.4544 0.5289 0.4747 0.2968 1.2192 1.5545 1.7624 0.9543 1.0220 1.0395 1.0789 2.2375 0.9988 1.3580 1.2160 1.7699 1.8292 1.8954 2.0591 1.3548 1.5024 1.2674 1.3323 1.4179 2.1127 1.3645 1.7382 1.6945 1.4522 1.3767 1.4416 1.3728 3.5142 2.6262 5.9664 4.7729 35.3375 5.6856 5.4606 5.5002 5.7116 6.1719 6.2224 6.2778 6.2889 7.5558 7.6422 8.0349 8.7862 2.1756 0.6444 8.3364 6.6289 15.9435 3.0581 1.2128 37.8344 0.3867 2.0253 1.2134 9.3136 1.5523 6.3376 11.1372 1.8486 26.1042 33.8625 62.8963 7.2698 123.9292 35.4961 30.2439 198.2950 53.1442 21.9055 1.8235 8.6491 3.6042 5.2753 6.2723 8.0666 13.2150 6.6726 10.8782 5.8408 15.4812 130.1116 68.1628 21.4726 2.5314 24.3002 11.5838 29.2237 152.3337 19.7111 68.6274 53.5746 71.2729 19.1756 4.0618 35.5538 762.1846 132.5928 184.3535 205.3251 6.0189 20.5152 33.5440 23.3783 20.8885 35.9667 24.5253 18.6475 8.2790 139.3057 44.3871 18.1459 32.5603 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 0.04 -0.03 -0.08 -0.14 0.01 -0.05 -0.02 0.00 -0.11 -0.07 -0.01 0.13 0.02 -0.15 0.26 -0.09 0.02 0.04 0.05 0.08 -0.01 0.21 0.00 -0.09 -0.05 0.01 -0.05 -0.02 -0.01 0.02 -0.03 0.10 -0.14 0.14 -0.08 0.10 -0.07 0.01 0.15 0.05 -0.01 -0.12 -0.10 0.11 0.00 0.27 0.10 0.08 0.26 0.09 -0.12 0.21 0.00 -0.19 -0.14 0.00 -0.11 -0.07 0.11 -0.13 0.16 0.17 -0.28 0.15 0.12 -0.04 0.25 0.01 0.21 0.11 -0.02 0.12 -0.03 0.01 -0.01 -0.06 0.04 0.02 0.06 0.00 -0.08 -0.12 0.00 -0.08 -0.13 -0.04 0.11 0.24 -0.20 -0.04 0.20 0.00 -0.05 -0.06 0.10 -0.01 -0.14 0.02 0.03 -0.01 0.00 -0.06 -0.10 0.00 0.03 0.08 0.14 0.13 -0.05 -0.10 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